vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 06:54:16 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.457 0.266 0.491- 6 1.64 5 1.64 2 0.533 0.494 0.369- 6 1.64 8 1.65 3 0.305 0.351 0.700- 7 1.64 5 1.64 4 0.317 0.616 0.629- 18 0.97 7 1.66 5 0.324 0.238 0.582- 9 1.49 10 1.49 1 1.64 3 1.64 6 0.583 0.351 0.430- 11 1.48 12 1.49 1 1.64 2 1.64 7 0.258 0.504 0.737- 14 1.48 13 1.49 3 1.64 4 1.66 8 0.563 0.656 0.362- 15 1.48 17 1.49 16 1.49 2 1.65 9 0.340 0.106 0.649- 5 1.49 10 0.206 0.240 0.490- 5 1.49 11 0.642 0.270 0.321- 6 1.48 12 0.683 0.376 0.538- 6 1.49 13 0.109 0.511 0.736- 7 1.49 14 0.317 0.537 0.868- 7 1.48 15 0.436 0.724 0.327- 8 1.48 16 0.664 0.684 0.256- 8 1.49 17 0.614 0.708 0.492- 8 1.49 18 0.259 0.640 0.555- 4 0.97 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.457028030 0.266130800 0.490721170 0.533015090 0.494427070 0.369311380 0.305203370 0.351280660 0.699549090 0.316623390 0.615888520 0.629294020 0.324077720 0.237949040 0.581865950 0.583008400 0.350944360 0.429997340 0.257563390 0.504102660 0.736905810 0.563056180 0.656395210 0.362244780 0.340309800 0.106304960 0.649118010 0.206432470 0.239893870 0.490272450 0.641622260 0.269861510 0.320636770 0.682935750 0.375908460 0.537513110 0.108795370 0.510650110 0.736060860 0.317225640 0.536528370 0.868380060 0.435741410 0.724088650 0.326817020 0.664013870 0.683553150 0.255765480 0.614035330 0.708269530 0.491972560 0.259398720 0.640341150 0.554631840 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 2 2 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 Length of vectors 0.050000000 0.050000000 0.050000000 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 8 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.500000 0.000000 0.000000 1.000000 0.000000 0.500000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 0.500000 0.500000 0.000000 1.000000 0.000000 0.500000 0.500000 1.000000 0.500000 0.000000 0.500000 1.000000 0.500000 0.500000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.050000 0.000000 0.000000 1.000000 0.000000 0.050000 0.000000 1.000000 0.000000 0.000000 0.050000 1.000000 0.050000 0.050000 0.000000 1.000000 0.000000 0.050000 0.050000 1.000000 0.050000 0.000000 0.050000 1.000000 0.050000 0.050000 0.050000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 35 number of dos NEDOS = 301 number of ions NIONS = 18 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 125000 max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378 dimension x,y,z NGX = 50 NGY = 50 NGZ = 50 dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100 support grid NGXF= 100 NGYF= 100 NGZF= 100 ions per type = 4 4 10 NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 a.u. SYSTEM = No title POSCAR = No title Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 16.31 16.31 16.31*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = -0.00050 -0.00050 -0.00050 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.229E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 16.00 28.09 1.00 Ionic Valenz ZVAL = 6.00 4.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.73 1.11 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 NELECT = 50.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.71E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 55.56 374.91 Fermi-wavevector in a.u.,A,eV,Ry = 0.603112 1.139717 4.949043 0.363744 Thomas-Fermi vector in A = 1.655972 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type VOSKOWN= 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 10 real space projection scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.05000000 0.00000000 0.00000000 0.125 0.00000000 0.05000000 0.00000000 0.125 0.00000000 0.00000000 0.05000000 0.125 0.05000000 0.05000000 0.00000000 0.125 0.00000000 0.05000000 0.05000000 0.125 0.05000000 0.00000000 0.05000000 0.125 0.05000000 0.05000000 0.05000000 0.125 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.50000000 0.00000000 0.00000000 0.125 0.00000000 0.50000000 0.00000000 0.125 0.00000000 0.00000000 0.50000000 0.125 0.50000000 0.50000000 0.00000000 0.125 0.00000000 0.50000000 0.50000000 0.125 0.50000000 0.00000000 0.50000000 0.125 0.50000000 0.50000000 0.50000000 0.125 position of ions in fractional coordinates (direct lattice) 0.45702803 0.26613080 0.49072117 0.53301509 0.49442707 0.36931138 0.30520337 0.35128066 0.69954909 0.31662339 0.61588852 0.62929402 0.32407772 0.23794904 0.58186595 0.58300840 0.35094436 0.42999734 0.25756339 0.50410266 0.73690581 0.56305618 0.65639521 0.36224478 0.34030980 0.10630496 0.64911801 0.20643247 0.23989387 0.49027245 0.64162226 0.26986151 0.32063677 0.68293575 0.37590846 0.53751311 0.10879537 0.51065011 0.73606086 0.31722564 0.53652837 0.86838006 0.43574141 0.72408865 0.32681702 0.66401387 0.68355315 0.25576548 0.61403533 0.70826953 0.49197256 0.25939872 0.64034115 0.55463184 position of ions in cartesian coordinates (Angst): 4.57028030 2.66130800 4.90721170 5.33015090 4.94427070 3.69311380 3.05203370 3.51280660 6.99549090 3.16623390 6.15888520 6.29294020 3.24077720 2.37949040 5.81865950 5.83008400 3.50944360 4.29997340 2.57563390 5.04102660 7.36905810 5.63056180 6.56395210 3.62244780 3.40309800 1.06304960 6.49118010 2.06432470 2.39893870 4.90272450 6.41622260 2.69861510 3.20636770 6.82935750 3.75908460 5.37513110 1.08795370 5.10650110 7.36060860 3.17225640 5.36528370 8.68380060 4.35741410 7.24088650 3.26817020 6.64013870 6.83553150 2.55765480 6.14035330 7.08269530 4.91972560 2.59398720 6.40341150 5.54631840 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1342 Maximum index for augmentation-charges 4060 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3637788E+03 (-0.1432662E+04) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 856.51037891 -Hartree energ DENC = -2650.78062683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81237933 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00720708 eigenvalues EBANDS = -274.49535869 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 363.77879781 eV energy without entropy = 363.77159072 energy(sigma->0) = 363.77639544 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 855 total energy-change (2. order) :-0.3639661E+03 (-0.3542277E+03) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 856.51037891 -Hartree energ DENC = -2650.78062683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81237933 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00179076 eigenvalues EBANDS = -638.45599272 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -0.18725256 eV energy without entropy = -0.18904332 energy(sigma->0) = -0.18784948 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.9592979E+02 (-0.9562077E+02) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 856.51037891 -Hartree energ DENC = -2650.78062683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81237933 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02254752 eigenvalues EBANDS = -734.40653942 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.11704249 eV energy without entropy = -96.13959001 energy(sigma->0) = -96.12455833 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4196696E+01 (-0.4185685E+01) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 856.51037891 -Hartree energ DENC = -2650.78062683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81237933 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02643564 eigenvalues EBANDS = -738.60712376 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.31373871 eV energy without entropy = -100.34017435 energy(sigma->0) = -100.32255059 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8270742E-01 (-0.8267338E-01) number of electron 49.9999954 magnetization augmentation part 2.6721421 magnetization Broyden mixing: rms(total) = 0.22265E+01 rms(broyden)= 0.22255E+01 rms(prec ) = 0.27386E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 856.51037891 -Hartree energ DENC = -2650.78062683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81237933 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02613880 eigenvalues EBANDS = -738.68953434 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.39644614 eV energy without entropy = -100.42258493 energy(sigma->0) = -100.40515907 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.8657084E+01 (-0.3107968E+01) number of electron 49.9999960 magnetization augmentation part 2.1099547 magnetization Broyden mixing: rms(total) = 0.11726E+01 rms(broyden)= 0.11722E+01 rms(prec ) = 0.13079E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1686 1.1686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 856.51037891 -Hartree energ DENC = -2754.33205956 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.58501566 PAW double counting = 3110.27267406 -3048.69097733 entropy T*S EENTRO = 0.02723760 eigenvalues EBANDS = -631.74678312 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.73936259 eV energy without entropy = -91.76660019 energy(sigma->0) = -91.74844179 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8499528E+00 (-0.1806297E+00) number of electron 49.9999962 magnetization augmentation part 2.0231589 magnetization Broyden mixing: rms(total) = 0.48471E+00 rms(broyden)= 0.48464E+00 rms(prec ) = 0.59330E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2623 1.1345 1.3901 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 856.51037891 -Hartree energ DENC = -2781.00682715 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.69783272 PAW double counting = 4744.61384082 -4683.14508507 entropy T*S EENTRO = 0.02489019 eigenvalues EBANDS = -606.21959140 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.88940980 eV energy without entropy = -90.91429998 energy(sigma->0) = -90.89770652 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3964815E+00 (-0.5675305E-01) number of electron 49.9999962 magnetization augmentation part 2.0456017 magnetization Broyden mixing: rms(total) = 0.16860E+00 rms(broyden)= 0.16858E+00 rms(prec ) = 0.23234E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4657 2.1905 1.1033 1.1033 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 856.51037891 -Hartree energ DENC = -2796.41310127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.95554501 PAW double counting = 5464.92764856 -5403.46372644 entropy T*S EENTRO = 0.02376898 eigenvalues EBANDS = -591.66859322 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.49292827 eV energy without entropy = -90.51669725 energy(sigma->0) = -90.50085127 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9342205E-01 (-0.1328930E-01) number of electron 49.9999962 magnetization augmentation part 2.0493205 magnetization Broyden mixing: rms(total) = 0.43750E-01 rms(broyden)= 0.43729E-01 rms(prec ) = 0.89756E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5259 2.3945 1.1100 1.1100 1.4892 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 856.51037891 -Hartree energ DENC = -2812.62282056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.98835293 PAW double counting = 5766.94366532 -5705.53464256 entropy T*S EENTRO = 0.02290713 eigenvalues EBANDS = -576.34249860 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39950623 eV energy without entropy = -90.42241336 energy(sigma->0) = -90.40714194 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.7423116E-02 (-0.5168978E-02) number of electron 49.9999962 magnetization augmentation part 2.0385149 magnetization Broyden mixing: rms(total) = 0.34410E-01 rms(broyden)= 0.34394E-01 rms(prec ) = 0.58911E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5164 2.2045 2.2045 0.9210 1.1260 1.1260 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 856.51037891 -Hartree energ DENC = -2821.58593436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36892762 PAW double counting = 5807.67761312 -5746.28381664 entropy T*S EENTRO = 0.02192324 eigenvalues EBANDS = -567.73632621 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39208311 eV energy without entropy = -90.41400636 energy(sigma->0) = -90.39939086 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.4325228E-02 (-0.9091936E-03) number of electron 49.9999962 magnetization augmentation part 2.0424175 magnetization Broyden mixing: rms(total) = 0.12193E-01 rms(broyden)= 0.12188E-01 rms(prec ) = 0.33660E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5362 2.6454 2.1045 1.0617 1.0617 1.1719 1.1719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 856.51037891 -Hartree energ DENC = -2822.35180852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29518239 PAW double counting = 5747.99547308 -5686.56496061 entropy T*S EENTRO = 0.02212115 eigenvalues EBANDS = -566.93794595 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39640834 eV energy without entropy = -90.41852949 energy(sigma->0) = -90.40378206 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 621 total energy-change (2. order) :-0.3271915E-02 (-0.5997834E-03) number of electron 49.9999962 magnetization augmentation part 2.0444866 magnetization Broyden mixing: rms(total) = 0.13016E-01 rms(broyden)= 0.13011E-01 rms(prec ) = 0.24315E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5617 2.7340 2.7340 1.1834 1.1834 0.9748 1.0611 1.0611 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 856.51037891 -Hartree energ DENC = -2825.24237376 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38672065 PAW double counting = 5751.93876055 -5690.49878638 entropy T*S EENTRO = 0.02181737 eigenvalues EBANDS = -564.15134879 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39968026 eV energy without entropy = -90.42149763 energy(sigma->0) = -90.40695271 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 901 total energy-change (2. order) :-0.3757170E-02 (-0.1909614E-03) number of electron 49.9999962 magnetization augmentation part 2.0433298 magnetization Broyden mixing: rms(total) = 0.88744E-02 rms(broyden)= 0.88723E-02 rms(prec ) = 0.15386E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6437 3.4025 2.4201 2.0972 0.9345 1.0867 1.0867 1.0610 1.0610 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 856.51037891 -Hartree energ DENC = -2826.43367091 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38021289 PAW double counting = 5734.05341597 -5672.60723959 entropy T*S EENTRO = 0.02128619 eigenvalues EBANDS = -562.96297207 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40343743 eV energy without entropy = -90.42472361 energy(sigma->0) = -90.41053282 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.3157080E-02 (-0.1222645E-03) number of electron 49.9999962 magnetization augmentation part 2.0419801 magnetization Broyden mixing: rms(total) = 0.64597E-02 rms(broyden)= 0.64578E-02 rms(prec ) = 0.98447E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7161 4.3401 2.4284 2.4284 1.1649 1.1649 1.0672 0.9054 0.9727 0.9727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 856.51037891 -Hartree energ DENC = -2827.77984429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42343257 PAW double counting = 5749.67415828 -5688.22850499 entropy T*S EENTRO = 0.02099998 eigenvalues EBANDS = -561.66236616 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40659451 eV energy without entropy = -90.42759449 energy(sigma->0) = -90.41359450 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.2155934E-02 (-0.3268619E-04) number of electron 49.9999962 magnetization augmentation part 2.0418026 magnetization Broyden mixing: rms(total) = 0.34685E-02 rms(broyden)= 0.34679E-02 rms(prec ) = 0.57343E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8539 5.5388 2.6939 2.3308 1.6320 1.0599 1.0599 1.1360 1.1360 0.9325 1.0195 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 856.51037891 -Hartree energ DENC = -2828.17017424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42728971 PAW double counting = 5747.03083321 -5685.58628419 entropy T*S EENTRO = 0.02098938 eigenvalues EBANDS = -561.27693442 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40875044 eV energy without entropy = -90.42973982 energy(sigma->0) = -90.41574690 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.1777875E-02 (-0.5831039E-04) number of electron 49.9999962 magnetization augmentation part 2.0432613 magnetization Broyden mixing: rms(total) = 0.33240E-02 rms(broyden)= 0.33212E-02 rms(prec ) = 0.46004E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8447 5.9087 2.7948 2.4776 1.6662 1.0662 1.0662 1.1587 1.1587 1.1142 0.9400 0.9400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 856.51037891 -Hartree energ DENC = -2828.10764924 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41238901 PAW double counting = 5742.58406684 -5681.13722840 entropy T*S EENTRO = 0.02107270 eigenvalues EBANDS = -561.32870933 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41052831 eV energy without entropy = -90.43160101 energy(sigma->0) = -90.41755255 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 880 total energy-change (2. order) :-0.5916605E-03 (-0.1419985E-04) number of electron 49.9999962 magnetization augmentation part 2.0425708 magnetization Broyden mixing: rms(total) = 0.14248E-02 rms(broyden)= 0.14239E-02 rms(prec ) = 0.20247E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8430 6.1263 2.9320 2.3586 1.6425 1.6425 1.0886 1.0886 1.1774 1.1774 1.0964 0.8932 0.8932 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 856.51037891 -Hartree energ DENC = -2828.19686375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41579347 PAW double counting = 5745.99339447 -5684.54839082 entropy T*S EENTRO = 0.02096622 eigenvalues EBANDS = -561.24154967 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41111998 eV energy without entropy = -90.43208620 energy(sigma->0) = -90.41810872 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.4196200E-03 (-0.9137656E-05) number of electron 49.9999962 magnetization augmentation part 2.0425468 magnetization Broyden mixing: rms(total) = 0.93569E-03 rms(broyden)= 0.93477E-03 rms(prec ) = 0.13034E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9553 7.0976 3.7863 2.6328 2.1643 1.4542 1.0802 1.0802 1.1123 1.1123 0.9310 0.9310 1.0182 1.0182 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 856.51037891 -Hartree energ DENC = -2828.14904398 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41198892 PAW double counting = 5746.16584346 -5684.72036631 entropy T*S EENTRO = 0.02089268 eigenvalues EBANDS = -561.28638447 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41153960 eV energy without entropy = -90.43243227 energy(sigma->0) = -90.41850382 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.1237400E-03 (-0.9297512E-06) number of electron 49.9999962 magnetization augmentation part 2.0425454 magnetization Broyden mixing: rms(total) = 0.69862E-03 rms(broyden)= 0.69859E-03 rms(prec ) = 0.93516E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9481 7.1914 4.0050 2.5321 2.2590 1.6245 1.2373 1.2373 1.1246 1.1246 1.1114 1.1114 0.9733 0.9071 0.8350 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 856.51037891 -Hartree energ DENC = -2828.14439872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41171835 PAW double counting = 5746.63124699 -5685.18597667 entropy T*S EENTRO = 0.02091074 eigenvalues EBANDS = -561.29069413 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41166334 eV energy without entropy = -90.43257407 energy(sigma->0) = -90.41863358 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 501 total energy-change (2. order) :-0.6873205E-04 (-0.1996607E-05) number of electron 49.9999962 magnetization augmentation part 2.0426069 magnetization Broyden mixing: rms(total) = 0.35506E-03 rms(broyden)= 0.35431E-03 rms(prec ) = 0.49106E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9307 7.5077 4.1684 2.5452 2.5452 1.5937 1.1524 1.1524 1.0503 1.0503 1.1634 1.1634 1.1670 0.9562 0.8726 0.8726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 856.51037891 -Hartree energ DENC = -2828.13104696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41101008 PAW double counting = 5745.99994968 -5684.55449402 entropy T*S EENTRO = 0.02094971 eigenvalues EBANDS = -561.30363066 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41173207 eV energy without entropy = -90.43268178 energy(sigma->0) = -90.41871530 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.3311795E-04 (-0.3506374E-06) number of electron 49.9999962 magnetization augmentation part 2.0426119 magnetization Broyden mixing: rms(total) = 0.25132E-03 rms(broyden)= 0.25128E-03 rms(prec ) = 0.33804E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9942 7.7050 4.6983 2.6698 2.6698 2.0711 1.5898 1.1785 1.1785 1.0701 1.0701 1.1359 1.1359 0.9798 0.9798 0.8876 0.8876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 856.51037891 -Hartree energ DENC = -2828.12338732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41077637 PAW double counting = 5745.84352673 -5684.39802266 entropy T*S EENTRO = 0.02092680 eigenvalues EBANDS = -561.31111522 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41176519 eV energy without entropy = -90.43269199 energy(sigma->0) = -90.41874079 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 421 total energy-change (2. order) :-0.1786159E-04 (-0.4225486E-06) number of electron 49.9999962 magnetization augmentation part 2.0426271 magnetization Broyden mixing: rms(total) = 0.16225E-03 rms(broyden)= 0.16202E-03 rms(prec ) = 0.21622E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9572 7.8017 4.9807 2.9094 2.5407 2.0811 1.5356 1.0859 1.0859 1.0507 1.0507 1.1662 1.1662 1.0183 1.0183 0.9941 0.8939 0.8939 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 856.51037891 -Hartree energ DENC = -2828.12185728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41080124 PAW double counting = 5745.80917772 -5684.36359243 entropy T*S EENTRO = 0.02090692 eigenvalues EBANDS = -561.31274932 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41178305 eV energy without entropy = -90.43268996 energy(sigma->0) = -90.41875202 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2530129E-05 (-0.7054609E-07) number of electron 49.9999962 magnetization augmentation part 2.0426271 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 856.51037891 -Hartree energ DENC = -2828.12479896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41100293 PAW double counting = 5745.89291951 -5684.44739221 entropy T*S EENTRO = 0.02091119 eigenvalues EBANDS = -561.30995814 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41178558 eV energy without entropy = -90.43269677 energy(sigma->0) = -90.41875597 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7215 0.9892 0.5201 (the norm of the test charge is 1.0000) 1 -79.6851 2 -79.6229 3 -79.5986 4 -79.6484 5 -93.0915 6 -93.0542 7 -92.9676 8 -92.6719 9 -39.6221 10 -39.6083 11 -39.5975 12 -39.6038 13 -39.6172 14 -39.6317 15 -39.7063 16 -39.5985 17 -39.6297 18 -43.9838 E-fermi : -5.7662 XC(G=0): -2.6682 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1932 2.00000 2 -23.9814 2.00000 3 -23.6292 2.00000 4 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-.219E+02 0.662E+01 -.654E+01 -.779E-03 0.116E-02 0.772E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.57028 2.66131 4.90721 0.048567 0.013827 -0.005092 5.33015 4.94427 3.69311 -0.017455 -0.021203 -0.027975 3.05203 3.51281 6.99549 0.024627 -0.112041 -0.097150 3.16623 6.15889 6.29294 -0.049637 0.008587 -0.028393 3.24078 2.37949 5.81866 -0.040548 0.057658 0.067517 5.83008 3.50944 4.29997 0.026555 -0.073588 0.065973 2.57563 5.04103 7.36906 0.028900 0.069105 -0.108301 5.63056 6.56395 3.62245 0.022356 0.016334 -0.052609 3.40310 1.06305 6.49118 -0.001064 0.034959 -0.022581 2.06432 2.39894 4.90272 -0.024029 -0.005940 0.026531 6.41622 2.69862 3.20637 0.005092 -0.035944 -0.075065 6.82936 3.75908 5.37513 0.018186 0.004957 0.072275 1.08795 5.10650 7.36061 -0.056257 -0.031940 0.038071 3.17226 5.36528 8.68380 0.007637 0.021361 0.040049 4.35741 7.24089 3.26817 -0.099994 0.068770 -0.008029 6.64014 6.83553 2.55765 0.012144 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2.942 0.010 4.198 5 0.670 0.955 0.309 1.934 6 0.669 0.963 0.314 1.946 7 0.675 0.962 0.299 1.936 8 0.688 0.981 0.204 1.873 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.154 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.153 0.001 0.000 0.153 15 0.152 0.001 0.000 0.153 16 0.151 0.001 0.000 0.152 17 0.151 0.001 0.000 0.152 18 0.154 0.006 0.000 0.160 -------------------------------------------------- tot 9.17 15.75 1.15 26.07 total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 160.141 User time (sec): 159.297 System time (sec): 0.844 Elapsed time (sec): 160.322 Maximum memory used (kb): 896016. Average memory used (kb): N/A Minor page faults: 167755 Major page faults: 0 Voluntary context switches: 3681